Methyl 3-amino-5-phenylthiophene-2-carboxylate

C₁₂H₁₁NO₂SCAS 100063-22-7233.29 g/mol

Open in Covalent MOL file

Ester Primary amine

Properties

Molecular formula: C₁₂H₁₁NO₂S
Molar mass: 233.29 g/mol
Exact mass: 233.0510 Da
logP: 2.78Crippen estimate
Polar surface area: 52.3 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed28.6% of notifiers
H312 Harmful in contact with skin14.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled28.6% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

100063-22-7

SMILES

COC(=O)C1=C(C=C(S1)C2=CC=CC=C2)N

InChIKey

QESSCNMSOLRYBO-UHFFFAOYSA-N

InChI

InChI=1S/C12H11NO2S/c1-15-12(14)11-9(13)7-10(16-11)8-5-3-2-4-6-8/h2-7H,13H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with Methyl 3-amino-5-phenylthiophene-2-carboxylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Acetyl-3-amino-5-phenylthiophene105707-24-263 % similar Methyl anthranilate134-20-353 % similar Methyl 3-aminothiophene-2-carboxylate22288-78-451 % similar Methyl benzoate93-58-347 % similar Dimethyl 3-aminoterephthalate5372-81-647 % similar Methyl 4-biphenylcarboxylate720-75-246 % similar Ethyl 2-amino-5-phenylthiophene-3-carboxylate4815-34-346 % similar 1-[3-Amino-5-[4-(1,1-dimethylethyl)phenyl]-2-thienyl]ethanone306935-12-645 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-(5-Methyl-2-phenylthiazole-4-yl)acetic acid101736-22-5 N-Phenylbenzenesulfonamide1678-25-7 2-(Phenylsulfonyl)aniline4273-98-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook